>compound 4-(Methylsulfinyl)but-3-enylglucosinolate_4-(Methylsulfinyl)but-3-enylglucosinolate
#instrument UPLC Q-Tof Premier, Waters
>formula C12H21NO10S3
#smiles OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1SC(CCC=CS(C)=O)=NOS(O)(=O)=O
#RECORD LC-ESI-QTOF_train_data/PR100431.txt
>charge 1
>ionization [M+K]+
>parentmass 473.99644

>collision 5-60
79.0185 5.149
98.9779 8.314
99.5118 4.757
102.9558 11.1
182.0034 9.283
231.9853 51.27
258.0187 11.33
394.0493 39.68
473.9964 21.4

